2-メチルチアゾール-4-カルボン酸エチル

Ethyl 2-methyl-1,3-thiazole-4-carboxylate

HCID 293353CAS 6436-59-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1csc(C)n1
InChIKey: QWWPUBQHZFHZSF-UHFFFAOYSA-N
分子式: C7H9NO2S
平均分子量: 171.22 g/mol
単同位体質量: 171.03539953

名称と識別子

優先名称: Ethyl 2-methyl-1,3-thiazole-4-carboxylate
IUPAC: ethyl 2-methyl-1,3-thiazole-4-carboxylate
現地名: 2-メチルチアゾール-4-カルボン酸エチル
英語名: Ethyl 2-methylthiazole-4-carboxylate
分子式: C7H9NO2S
分子量: 171.22

名称と別名

ethyl 2-methyl-1,3-thiazole-4-carboxylateRefChem:594446640-267-6Ethyl 2-methylthiazole-4-carboxylate6436-59-52-Methyl-thiazole-4-carboxylic acid ethyl esterMFCD00156148ethyl2-methylthiazole-4-carboxylateNSC1598934-Thiazolecarboxylic acid, 2-methyl-, ethyl esterMaybridgeMaybridge1_008348

名称をさらに表示

2-メチルチアゾール-4-カルボン酸エチル2-メチル-1,3-チアゾール-4-カルボン酸エチル2‐メチル‐1,3‐チアゾール‐4‐カルボン酸エチルエチル 2-メチル-1,3-チアゾール-4-カルボキシラートBUTTPARK 29\06-83ETHYL 2-METHYLTHIAZO2-Methylthiazole-4-carboxylatemethyl 2-methylthiazole-4-carboxylate4-(Ethoxycarbonyl)-2-methyl-1,3-thiazoleEthyl 2-methylthiazole-4-carboxylate≥ 98% (GC)Ethyl 2-methyl-1,3-thiazole-4-carboxylate ,98%

SCHEMBL914552orb3031620SCHEMBL4483505HMS565D10DTXSID40303668QWWPUBQHZFHZSF-UHFFFAOYSA-NFr12143ethyl 2-methylthiazol-4-carboxylate

データベース識別子

CAS: 6436-59-5
PubChem CID: 293353
DTXSID: DTXSID40303668
EC Number: 640-267-6
Nikkaji: J796.006I

物性

構造計算による物性

XLogP: 1.9
極性表面積: 67.4 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 54 · 54-58 °C
沸点: 242.1 · 242.1±13.0 °C(Predicted)
比重(密度): 1.198 · 1.198±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1.1 · 1.10±0.10(Predicted)
外見: solid
InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3
InChIKey: QWWPUBQHZFHZSF-UHFFFAOYSA-N
SMILES: S1C=C(C(OCC)=O)N=C1C
CAS データベース: 6436 · 6436-59-5(CAS DataBase Reference)

化学的性質

化学的特性light yellowto brownpowde

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

安全データ

wgk: 3
hs_code: 29341000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37-24/25
hazard_class: IRRITANT

化学と産業

応用分野

使用Ethyl 2-methylthiazole-4-carboxylate is a reactant used in the synthesis of 2,4,5-trisubstituted thiazoles as antituberculosis agents effective against drug resistant tuberculosis.